[4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

C21H21N3O5 — CID 6875717

IUPAC[4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1OC(C)=O
InChIInChI=1S/C21H21N3O5/c1-13(25)29-18-10-3-14(11-19(18)28-2)12-22-24-21(27)16-6-8-17(9-7-16)23-20(26)15-4-5-15/h3,6-12,15H,4-5H2,1-2H3,(H,23,26)(H,24,27)/b22-12+
InChIKeyAPIFWOSBTSUGAR-WSDLNYQXSA-N
MW395.42 g/mol
LogP2.73
Rot. Bonds7

About [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 6875717) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID6875717
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1OC(C)=O
InChIInChI=1S/C21H21N3O5/c1-13(25)29-18-10-3-14(11-19(18)28-2)12-22-24-21(27)16-6-8-17(9-7-16)23-20(26)15-4-5-15/h3,6-12,15H,4-5H2,1-2H3,(H,23,26)(H,24,27)/b22-12+
InChIKeyAPIFWOSBTSUGAR-WSDLNYQXSA-N
XLogP2.73
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 6875717) is [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is APIFWOSBTSUGAR-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(25)29-18-10-3-14(11-19(18)28-2)12-22-24-21(27)16-6-8-17(9-7-16)23-20(26)15-4-5-15/h3,6-12,15H,4-5H2,1-2H3,(H,23,26)(H,24,27)/b22-12+.
What are the key properties of [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 395.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[4-(cyclopropanecarbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 6875717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).